Calculated paramagnetic resonance parameters of a gallium arsenide cluster: Ga2As3

Ramiro Arratia-Pérez, Lucía Hernández-Acevedo

Resultado de la investigación: Article

12 Citas (Scopus)

Resumen

Dirac molecular-orbital calculations are reported for the trigonal bipyramid gallium arsenide Ga2As3 cluster, and comparisons are made to electron spin resonance spectra. The calculations show good agreement with the observed Δg and 71Ga hyperfine tensors. This theoretical study predicts both parallel and perpendicular components of the 75As hyperfine tensors, while experimentally only the perpendicular component was assigned. Furthermore, the calculated isotropic and anisotropic spin distributions show some discrepancy with the empirically deduced spin distributions. The discrepancy between the calculated and empirically deduced values may be traced back to the methodology used in the empirical treatment. The calculations predict that the single unpaired electron spin spend 31.4% of its time on each axial 71Ga nuclei, and, 12.4% of its time on each equatorial 75As nuclei.

Idioma originalEnglish
Páginas (desde-hasta)3497-3500
Número de páginas4
PublicaciónJournal of Chemical Physics
Volumen109
N.º9
DOI
EstadoPublished - 1 dic 1998

Huella dactilar

paramagnetic resonance
gallium
Tensors
Paramagnetic resonance
Orbital calculations
Molecular orbitals
tensors
nuclei
electron spin
Electrons
molecular orbitals
electron paramagnetic resonance
methodology
gallium arsenide

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Citar esto

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title = "Calculated paramagnetic resonance parameters of a gallium arsenide cluster: Ga2As3",
abstract = "Dirac molecular-orbital calculations are reported for the trigonal bipyramid gallium arsenide Ga2As3 cluster, and comparisons are made to electron spin resonance spectra. The calculations show good agreement with the observed Δg and 71Ga hyperfine tensors. This theoretical study predicts both parallel and perpendicular components of the 75As hyperfine tensors, while experimentally only the perpendicular component was assigned. Furthermore, the calculated isotropic and anisotropic spin distributions show some discrepancy with the empirically deduced spin distributions. The discrepancy between the calculated and empirically deduced values may be traced back to the methodology used in the empirical treatment. The calculations predict that the single unpaired electron spin spend 31.4{\%} of its time on each axial 71Ga nuclei, and, 12.4{\%} of its time on each equatorial 75As nuclei.",
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Calculated paramagnetic resonance parameters of a gallium arsenide cluster : Ga2As3. / Arratia-Pérez, Ramiro; Hernández-Acevedo, Lucía.

En: Journal of Chemical Physics, Vol. 109, N.º 9, 01.12.1998, p. 3497-3500.

Resultado de la investigación: Article

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AU - Arratia-Pérez, Ramiro

AU - Hernández-Acevedo, Lucía

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AB - Dirac molecular-orbital calculations are reported for the trigonal bipyramid gallium arsenide Ga2As3 cluster, and comparisons are made to electron spin resonance spectra. The calculations show good agreement with the observed Δg and 71Ga hyperfine tensors. This theoretical study predicts both parallel and perpendicular components of the 75As hyperfine tensors, while experimentally only the perpendicular component was assigned. Furthermore, the calculated isotropic and anisotropic spin distributions show some discrepancy with the empirically deduced spin distributions. The discrepancy between the calculated and empirically deduced values may be traced back to the methodology used in the empirical treatment. The calculations predict that the single unpaired electron spin spend 31.4% of its time on each axial 71Ga nuclei, and, 12.4% of its time on each equatorial 75As nuclei.

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